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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Switching from batch to continuous granulation: A case study of metoprolol succinate ER tablets

Continuous manufacturing (CM) has been used to produce several immediate release drug products. No extended-release (ER) product manufactured employing CM technology has been approved yet. Herein this study investigated the critical aspects of switching from the batch mode of high shear granulation to the continuous operation of twin-screw granulation for extended-release tablets. Metoprolol succinate ER tablets was used as a model ER formulation for this purpose. A central composite design (CCD) was employed to determine the effects of high shear granulator (HSG) parameters, namely impeller speed, granulation time, and binder liquid feeding rate, on the critical granulation characteristics important for product performance. These critical granulation characteristics served as a guide for switching from the batch processing to the continuous operation for achieving the same breaking strength and dissolution for this ER metoprolol tablets. The granulation time was the most critical factor affecting the bulk properties of granules which contributed to tablet dissolution. The higher density and lower compressibility of granules were attained at the longest granulation time of 5.4 min with the fastest liquid feeding rate of 75 g/min. The granules’ density was the primary factor negatively affecting the dissolution of metoprolol tablets. However, the breaking strength of tablets confounded the effect of granules density on metoprolol dissolution. Switching the processing parameters of high shear granulation to twin-screw granulation achieved similar dissolution profiles (F2 greater than 50). The screw speed was not found to affect bulk properties of granules. The root cause of granulation failures in twin-screw granulation, such as premature consolidation, excessive swelling, poor cohesion, inconsistent shearing effects, and formation of deformed agglomerates, were identified. In conclusion, the use of critical granulation characteristics through a performance-based approach of ER tablets facilitated the switching of manufacturing of an ER formulation form batch to continuous operation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Effect of the Lignin Structure on the Physicochemical Properties of Lignin-Grafted-Poly(ε-caprolactone) and Its Application for Water/Oil Separation

Lignin-grafted poly(ε-caprolactone) copolymers (lignin-g-PCLs) have shown wide application potentials in coatings, biocomposites, and biomedical fields. However, the structural heterogeneity of lignin affecting the structures and properties of lignin-g-PCL has been scarcely investigated. In this study, kraft lignin is fractionated into four precursors, namely, F ins , F1, F2, and F3, with declining molecular weights and increased hydroxyl contents. Lignin-g-PCLs are synthesized via ring-opening polymerization of ε-caprolactone with lignin and characterized by GPC, FTIR, 1 H and 31 P NMR, DSC, TGA, and iGC. The mechanical properties, UV barrier, and enzymatic biodegradability of the lignin-g-PCLs are evaluated. Results show that lignin with a higher molecular weight and aliphatic OH favors the copolymerization, leading to lignin-g-PCLs with longer PCL arms. Moreover, lignin incorporation improves the thermal stability, hydrophobicity, and UV-blocking ability but reduces the lipase hydrolyzability of the copolymers. We also demonstrated that the lignin-g-PCL-coated filter paper could successfully separate chloroform–, petroleum ether–, and hexane–water mixtures with an efficiency up to 99.2%. The separation efficiency remains above 90% even after 15 cycles. The structural differences of copolymers derived from the fractionation showed minimal influence on the separation efficiency. This work provides new insights into lignin-based copolymerization and the versatility of lignin valorization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The High Latitude Ionospheric Response to the Major May 2024 Geomagnetic Storm: A Synoptic View

Abstract The high latitude ionospheric evolution of the May 10‐11, 2024, geomagnetic storm is investigated in terms of Total Electron Content and contextualized with Incoherent Scatter Radar and ionosonde observations. Substantial plasma lifting is observed within the initial Storm Enhanced Density plume with ionospheric peak heights increasing by 150–300 km, reaching levels of up to 630 km. Scintillation is observed within the cusp during the initial expansion phase of the storm, spreading across the auroral oval thereafter. Patch transport into the polar cap produces broad regions of scintillation that are rapidly cleared from the region after a strong Interplanetary Magnetic Field reversal at 2230UT. Strong heating and composition changes result in the complete absence of the F2‐layer on the eleventh, suffocating high latitude convection from dense plasma necessary for Tongue of Ionization and patch formation, ultimately resulting in a suppression of polar cap scintillation on the eleventh.

Themens, David R.↗
DOE OSTI2022

Examining the changes in the spatial manifestation and the rate of arrival of large tornado outbreaks

This study presents an assessment of the spatial and temporal characteristics of large tornado outbreak (LTOs) days, in which several counties were impacted by tornadoes rated F2(EF2) or greater on the Fujita (Enhanced Fujita) scale in one day. A statistical evaluation of changes in the LTO clusters for two periods, 1950–1980 and 1989–2019, has been performed. There is a geographical shift of the nucleus (central impact location) towards the southeast United States. This spatial shift is also accompanied by reduced spatial variance, suggesting LTOs have become less dispersed (or more localized) in the recent period. The overall inter-arrival rate of LTOs, and how it changed during successive 31-year climatological blocks between 1950–2019 was investigated using an exponential probability model. The arrival rate has changed from 124 days during 1950–1980 to 164 days during 1977–2007 and remained relatively constant during later periods, indicating that LTOs are becoming less frequent.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Identification of genetic and environmental factors influencing aerial root traits that support biological nitrogen fixation in sorghum

Abstract Plant breeding and genetics play a major role in the adaptation of plants to meet human needs. The current requirement to make agriculture more sustainable can be partly met by a greater reliance on biological nitrogen fixation by symbiotic diazotrophic microorganisms that provide crop plants with ammonium. Select accessions of the cereal crop sorghum (Sorghum bicolor (L.) Moench) form mucilage-producing aerial roots that harbor nitrogen-fixing bacteria. Breeding programs aimed at developing sorghum varieties that support diazotrophs will benefit from a detailed understanding of the genetic and environmental factors contributing to aerial root formation. A genome-wide association study of the sorghum minicore, a collection of 242 landraces, and 30 accessions from the sorghum association panel was conducted in Florida and Wisconsin and under 2 fertilizer treatments to identify loci associated with the number of nodes with aerial roots and aerial root diameter. Sequence variation in genes encoding transcription factors that control phytohormone signaling and root system architecture showed significant associations with these traits. In addition, the location had a significant effect on the phenotypes. Concurrently, we developed F2 populations from crosses between bioenergy sorghums and a landrace that produced extensive aerial roots to evaluate the mode of inheritance of the loci identified by the genome-wide association study. Furthermore, the mucilage collected from aerial roots contained polysaccharides rich in galactose, arabinose, and fucose, whose composition displayed minimal variation among 10 genotypes and 2 fertilizer treatments. These combined results support the development of sorghums with the ability to acquire nitrogen via biological nitrogen fixation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Prevalence of gp160 polymorphisms known to be related to decreased susceptibility to temsavir in different subtypes of HIV-1 in the Los Alamos National Laboratory HIV Sequence Database

Fostemsavir, a prodrug of the gp120-directed attachment inhibitor temsavir, is indicated for use in heavily treatment-experienced individuals with MDR HIV-1. Reduced susceptibility to temsavir in the clinic maps to discrete changes at amino acid positions in gp160: S375, M426, M434 and M475.To query the Los Alamos National Laboratory (LANL) HIV Sequence Database for the prevalence of polymorphisms at gp160 positions of interest. Full-length gp160 sequences (N = 7560) were queried for amino acid polymorphisms relative to the subtype B consensus at positions of interest; frequencies were reported for all sequences and among subtypes/circulating recombinant forms (CRFs) with ≥10 isolates in the database. Among 239 subtypes in the database, the 5 most prevalent were B (n = 2651, 35.1%), C (n = 1626, 21.5%), CRF01_AE (n = 674, 8.9%), A1 (n = 273, 3.6%) and CRF02_AG (n = 199, 2.6%). Among all 7560 sequences, the most prevalent amino acids at positions of interest (S 375 , 73.5%; M 426 , 82.1%; M 434 , 88.2%; M 475 , 89.9%) were the same as the subtype B consensus. Specific polymorphisms with the potential to decrease temsavir susceptibility (S 375 H/I/M/N/T/Y, M 426 L/P, M 434 I/K and M475I) were found in <10% of isolates of subtypes D, G, A6, BC, F1, CRF07_BC, CRF08_BC, 02A, CRF06_cpx, F2, 02G and 02B. S 375 H and M 475 I were predominant among CRF01_AE (S375H, 99.3%; M 475 I, 76.3%; consistent with previously reported low temsavir susceptibility of this CRF) and 01B (S 375 H, 71.7%; M 475 I, 49.5%). Analysis of the LANL HIV Sequence Database found a low prevalence of gp160 amino acid polymorphisms with the potential to reduce temsavir susceptibility overall and among most of the common subtypes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

A single amino acid change led to structural and functional differentiation of PvHd1 to control flowering in switchgrass

Abstract Switchgrass, a forage and bioenergy crop, occurs as two main ecotypes with different but overlapping ranges of adaptation. The two ecotypes differ in a range of characteristics, including flowering time. Flowering time determines the duration of vegetative development and therefore biomass accumulation, a key trait in bioenergy crops. No causal variants for flowering time differences between switchgrass ecotypes have, as yet, been identified. In this study, we mapped a robust flowering time quantitative trait locus (QTL) on chromosome 4K in a biparental F2 population and characterized the flowering-associated transcription factor gene PvHd1, an ortholog of CONSTANS in Arabidopsis and Heading date 1 in rice, as the underlying causal gene. Protein modeling predicted that a serine to glycine substitution at position 35 (p.S35G) in B-Box domain 1 greatly altered the global structure of the PvHd1 protein. The predicted variation in protein compactness was supported in vitro by a 4 °C shift in denaturation temperature. Overexpressing the PvHd1-p.35S allele in a late-flowering CONSTANS-null Arabidopsis mutant rescued earlier flowering, whereas PvHd1-p.35G had a reduced ability to promote flowering, demonstrating that the structural variation led to functional divergence. Our findings provide us with a tool to manipulate the timing of floral transition in switchgrass cultivars and, potentially, expand their cultivation range.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Integration of Biorelevant Pediatric Dissolution Methodology into PBPK Modeling to Predict In Vivo Performance and Bioequivalence of Generic Drugs in Pediatric Populations: a Carbamazepine Case Study

This study investigated the impact of gastro-intestinal fluid volume and bile salt (BS) concentration on the dissolution of carbamazepine (CBZ) immediate release (IR) 100 mg tablets and to integrate these in vitro biorelevant dissolution profiles into physiologically based pharmacokinetic modelling (PBPK) in pediatric and adult populations to determine the biopredictive dissolution profile. Dissolution profiles of CBZ IR tablets (100 mg) were generated in 50–900 mL biorelevant adult fasted state simulated gastric and intestinal fluid (Ad-FaSSGF and Ad-FaSSIF), also in three alternative compositions of biorelevant pediatric FaSSGF and FaSSIF medias at 200 mL. This study found that CBZ dissolution was poorly sensitive to changes in the composition of the biorelevant media, where dissimilar dissolution (F2 = 46.2) was only observed when the BS concentration was changed from 3000 to 89 μM (Ad-FaSSIF vs Ped-FaSSIF 50% 14 BS). PBPK modeling demonstrated the most predictive dissolution volume and media composition to forecast the PK was 500 mL of Ad-FaSSGF/Ad-FaSSIF media for adults and 200 mL Ped-FaSSGF/FaSSIF media for pediatrics. A virtual bioequivalence simulation was conducted by using Ad-FaSSGF and/or Ad-FaSSIF 500 mL or Ped-FaSSGF and/or Ped-FaSSIF 200 mL dissolution data for CBZ 100 mg (reference and generic test) IR product. The CBZ PBPK models showed bioequivalence of the product. This study demonstrates that the integration of biorelevant dissolution data can predict the PK profile of a poorly soluble drug in both populations. Further work using more pediatric drug products is needed to verify biorelevant dissolution data to predict the in vivo performance in pediatrics.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Antibody recognition of the Pneumovirus fusion protein trimer interface

Human metapneumovirus (hMPV) is a leading cause of viral respiratory infection in children, and can cause severe lower respiratory tract infection in infants, the elderly, and immunocompromised patients. However, there remain no licensed vaccines or specific treatments for hMPV infection. Although the hMPV fusion (F) protein is the sole target of neutralizing antibodies, the immunological properties of hMPV F remain poorly understood. To further define the humoral immune response to the hMPV F protein, we isolated two new human monoclonal antibodies (mAbs), MPV458 and MPV465. Both mAbs are neutralizing in vitro and were determined to target a unique antigenic site using competitive biolayer interferometry. We determined both MPV458 and MPV465 have higher affinity for monomeric hMPV F than trimeric hMPV F. MPV458 was co-crystallized with hMPV F, and the mAb primarily interacts with an alpha helix on the F2 region of the hMPV F protein. Surprisingly, the major epitope for MPV458 lies within the trimeric interface of the hMPV F protein, suggesting significant breathing of the hMPV F protein must occur for host immune recognition of the novel epitope. In addition, significant glycan interactions were observed with a somatically mutated light chain framework residue. The data presented identifies a novel epitope on the hMPV F protein for epitope-based vaccine design, and illustrates a new mechanism for human antibody neutralization of viral glycoproteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on BaZnCO3F2 by Materials Project

BaZn(CO3)F2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form BaO6F6 cuboctahedra that share edges with six equivalent BaO6F6 cuboctahedra, edges with six equivalent ZnO3F2 trigonal bipyramids, and faces with two equivalent BaO6F6 cuboctahedra. All Ba–O bond lengths are 3.04 Å. All Ba–F bond lengths are 2.88 Å. Zn2+ is bonded to three equivalent O2- and two equivalent F1- atoms to form ZnO3F2 trigonal bipyramids that share edges with six equivalent BaO6F6 cuboctahedra. All Zn–O bond lengths are 2.04 Å. Both Zn–F bond lengths are 2.05 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one C4+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMnCO3F2 by Materials Project

BaMn(CO3)F2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form BaO6F6 cuboctahedra that share edges with six equivalent BaO6F6 cuboctahedra, edges with six equivalent MnO3F2 trigonal bipyramids, and faces with two equivalent BaO6F6 cuboctahedra. All Ba–O bond lengths are 3.02 Å. All Ba–F bond lengths are 2.91 Å. Mn2+ is bonded to three equivalent O2- and two equivalent F1- atoms to form distorted MnO3F2 trigonal bipyramids that share edges with six equivalent BaO6F6 cuboctahedra. All Mn–O bond lengths are 2.20 Å. Both Mn–F bond lengths are 2.08 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mn2+, and one C4+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGdCO3F2 by Materials Project

KGd(CO3)F2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) K–O bond lengths. There are two shorter (2.57 Å) and two longer (3.03 Å) K–F bond lengths. Gd3+ is bonded in a 8-coordinate geometry to four O2- and four equivalent F1- atoms. There are two shorter (2.40 Å) and two longer (2.49 Å) Gd–O bond lengths. There are two shorter (2.28 Å) and two longer (2.38 Å) Gd–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Gd3+, and one C4+ atom. F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY6Si3B6(O12F)2 by Materials Project

BaY6(Si3B6O24)F2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.81 Å) and six longer (2.94 Å) Ba–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.28–2.55 Å. The Y–F bond length is 2.41 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.29–2.34 Å. The Y–F bond length is 2.39 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Y3+, and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two Y3+, and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaYbCO3F2 by Materials Project

NaYb(CO3)F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to three O2- and four equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.89 Å. There are two shorter (2.40 Å) and two longer (2.42 Å) Na–F bond lengths. Yb3+ is bonded in a 7-coordinate geometry to four O2- and four equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.84 Å. There are two shorter (2.23 Å) and two longer (2.28 Å) Yb–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Yb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Yb3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Yb3+ and one C4+ atom. F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaYCO3F2 by Materials Project

NaY(CO3)F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to three O2- and four equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.64 Å. There are two shorter (2.38 Å) and two longer (2.41 Å) Na–F bond lengths. Y3+ is bonded in a 8-coordinate geometry to four O2- and four equivalent F1- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.49 Å. There are two shorter (2.25 Å) and two longer (2.38 Å) Y–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one C4+ atom. F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH5(O2F3)2 by Materials Project

H2(H3O2)2(H2O2)6(SbF4)4(F2)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules, one hydrogen molecule, two hydrogen peroxide molecules, two water molecules, one H3O2 cluster, and two SbF4 clusters. In the H3O2 cluster, there are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.61 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.63 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.30 Å) H–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two H atoms. In the second O site, O is bonded in a 1-coordinate geometry to two H atoms. In each SbF4 cluster, Sb is bonded in a 2-coordinate geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.77–2.30 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3(OF6)2 by Materials Project

Te3(OF4)2(F2)2 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of sixteen hydrogen fluoride hydrogen fluoride molecules and eight Te3(OF4)2 clusters. In each Te3(OF4)2 cluster, there are two inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded in a trigonal pyramidal geometry to one O2- and three F1- atoms. The Te–O bond length is 2.01 Å. There are a spread of Te–F bond distances ranging from 1.86–1.95 Å. In the second Te+5.33+ site, Te+5.33+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Te–O bond lengths are 2.00 Å. Both Te–F bond lengths are 1.98 Å. O2- is bonded in a distorted bent 150 degrees geometry to two Te+5.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2PHO3F2 by Materials Project

Fe2(HPO3)F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to three O2- and three equivalent F1- atoms to form FeO3F3 octahedra that share corners with five equivalent FeO3F3 octahedra, corners with three equivalent PHO3 tetrahedra, and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Fe–O bond distances ranging from 2.13–2.19 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.19 Å. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with six equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one P5+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗